Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -3242.412481 |
Energy at 298.15K | -3242.413120 |
HF Energy | -3241.370936 |
Nuclear repulsion energy | 1139.167124 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 534 | 514 | ||||
2 | Ag | 348 | 335 | ||||
3 | Ag | 226 | 217 | ||||
4 | Ag | 96 | 93 | ||||
5 | Au | 67 | 64 | ||||
6 | B1g | 627 | 603 | ||||
7 | B1g | 122 | 117 | ||||
8 | B1u | 442 | 426 | ||||
9 | B1u | 135 | 130 | ||||
10 | B2g | 296 | 285 | ||||
11 | B2g | 171 | 164 | ||||
12 | B2u | 636 | 612 | ||||
13 | B2u | 181 | 174 | ||||
14 | B2u | 16 | 16 | ||||
15 | B3g | 122 | 118 | ||||
16 | B3u | 493 | 474 | ||||
17 | B3u | 329 | 316 | ||||
18 | B3u | 141 | 135 |
A | B | C |
---|---|---|
0.02581 | 0.01327 | 0.01085 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 1.594 | 0.000 | 0.000 |
Al2 | -1.594 | 0.000 | 0.000 |
Cl3 | 0.000 | 0.000 | 1.627 |
Cl4 | 0.000 | 0.000 | -1.627 |
Cl5 | 2.604 | 1.829 | 0.000 |
Cl6 | 2.604 | -1.829 | 0.000 |
Cl7 | -2.604 | 1.829 | 0.000 |
Cl8 | -2.604 | -1.829 | 0.000 |
Al1 | Al2 | Cl3 | Cl4 | Cl5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
Al1 | 3.1879 | 2.2776 | 2.2776 | 2.0896 | 2.0896 | 4.5790 | 4.5790 | Al2 | 3.1879 | 2.2776 | 2.2776 | 4.5790 | 4.5790 | 2.0896 | 2.0896 | Cl3 | 2.2776 | 2.2776 | 3.2539 | 3.5740 | 3.5740 | 3.5740 | 3.5740 | Cl4 | 2.2776 | 2.2776 | 3.2539 | 3.5740 | 3.5740 | 3.5740 | 3.5740 | Cl5 | 2.0896 | 4.5790 | 3.5740 | 3.5740 | 3.6589 | 5.2075 | 6.3644 | Cl6 | 2.0896 | 4.5790 | 3.5740 | 3.5740 | 3.6589 | 6.3644 | 5.2075 | Cl7 | 4.5790 | 2.0896 | 3.5740 | 3.5740 | 5.2075 | 6.3644 | 3.6589 | Cl8 | 4.5790 | 2.0896 | 3.5740 | 3.5740 | 6.3644 | 5.2075 | 3.6589 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | Cl3 | Al2 | 88.828 | Al1 | Cl4 | Al2 | 88.828 | |
Cl3 | Al1 | Cl4 | 91.172 | Cl3 | Al1 | Cl5 | 109.766 | |
Cl3 | Al1 | Cl6 | 109.766 | Cl3 | Al2 | Cl4 | 91.172 | |
Cl3 | Al2 | Cl7 | 109.766 | Cl3 | Al2 | Cl8 | 109.766 | |
Cl4 | Al1 | Cl5 | 109.766 | Cl4 | Al1 | Cl6 | 109.766 | |
Cl4 | Al2 | Cl7 | 109.766 | Cl4 | Al2 | Cl8 | 109.766 | |
Cl5 | Al1 | Cl6 | 122.207 | Cl7 | Al2 | Cl8 | 122.207 |